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DOI

Build

ELASTIC3rd

Calculate the 2nd and 3rd elastic constant.

Elastic3rd Manual, Online Version

Elastic3rd Manual, PDF Version

The perl version for CASTEP in Materials Studio were shown in https://github.com/hitliaomq/MaterialPOST/tree/master/ScriptsForCASTEP/Elastic

FEATURES

  • Support all classes of crystal, from cubic to triclinic
  • Support CASTEP (windows or linux, under Materials Studio) and VASP
  • Support Python2 and Python3
  • Support pip installation

INSTALL

pip

pip install elastic3rd

setup.py

  • Download this code and decompress it
  • Change you current path to ELASTIC3RD/src folder
  • run python setup.py install

GET STARTED

  • Prepare the INPUT file and the input file for first principlec code
  • Enter the folder
  • Simply run elastic3rd run

Please Cite

Mingqing Liao, Yong Liu, Shun-Li Shang et al. Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations, Computer Physics Communications, 261 (2021) 107777. DOI:https://doi.org/10.1016/j.cpc.2020.107777

and give the following link:

https://github.com/hitliaomq/ELASTIC3rd